[(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

C31H50O2 — CID 134815278

About [(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

[(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (PubChem CID 134815278) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is [(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• PubChem CID: 134815278
• Molecular Formula: C31H50O2
• Molecular Weight: 454.74 g/mol
• Exact Mass: 454.38
• IUPAC Name: [(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@]3(C)C4CC[C@@]5(C)CCC(C)(C)C[C@H]5C4=CCC32)C1(C)C
• InChI: InChI=1S/C31H50O2/c1-20(32)33-26-13-16-31(8)24(28(26,4)5)12-15-30(7)22-11-14-29(6)18-17-27(2,3)19-23(29)21(22)9-10-25(30)31/h9,22-26H,10-19H2,1-8H3/t22?,23-,24?,25?,26-,29-,30-,31-/m0/s1
• InChIKey: NRWGSQKSIOQTPX-XEWMJFFBSA-N
• XLogP: 8.35
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.74
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

The IUPAC name of [(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (CID 134815278) is [(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

What is the SMILES notation for [(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

The canonical SMILES for [(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@]3(C)C4CC[C@@]5(C)CCC(C)(C)C[C@H]5C4=CCC32)C1(C)C.

What is the InChIKey of [(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

The InChIKey is NRWGSQKSIOQTPX-XEWMJFFBSA-N. The full InChI is InChI=1S/C31H50O2/c1-20(32)33-26-13-16-31(8)24(28(26,4)5)12-15-30(7)22-11-14-29(6)18-17-27(2,3)19-23(29)21(22)9-10-25(30)31/h9,22-26H,10-19H2,1-8H3/t22?,23-,24?,25?,26-,29-,30-,31-/m0/s1.

What are the key properties of [(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

[(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate has a molecular weight of 454.74 g/mol, XLogP of 8.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 134815278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).